prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate

C15H17N3O2S — CID 103114427

IUPACprop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CCSc2ccccc2)c1C
InChIInChI=1S/C15H17N3O2S/c1-3-10-20-15(19)14-12(2)18(17-16-14)9-11-21-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3
InChIKeyQQDMRRAAEULQAM-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.72
Rot. Bonds7

About prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate

prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate (PubChem CID 103114427) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate
PubChem CID103114427
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Nameprop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CCSc2ccccc2)c1C
InChIInChI=1S/C15H17N3O2S/c1-3-10-20-15(19)14-12(2)18(17-16-14)9-11-21-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3
InChIKeyQQDMRRAAEULQAM-UHFFFAOYSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate (CID 103114427) is prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate is C=CCOC(=O)c1nnn(CCSc2ccccc2)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate?
The InChIKey is QQDMRRAAEULQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-10-20-15(19)14-12(2)18(17-16-14)9-11-21-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3.
What are the key properties of prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate has a molecular weight of 303.39 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate is sourced from PubChem (CID 103114427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).